6N94
Methylmalonyl-CoA decarboxylase in complex with 2-nitronate-propionyl-amino(dethia)-CoA
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 21-ID-G |
| Synchrotron site | APS |
| Beamline | 21-ID-G |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2016-08-21 |
| Detector | MARMOSAIC 300 mm CCD |
| Wavelength(s) | 0.97856 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 87.046, 114.816, 193.732 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 29.290 - 1.750 |
| R-factor | 0.1473 |
| Rwork | 0.146 |
| R-free | 0.17770 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 6n92 |
| RMSD bond length | 0.012 |
| RMSD bond angle | 1.868 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | REFMAC (5.8.0230) |
| Refinement software | REFMAC (5.8.0230) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 30.000 | 1.780 |
| High resolution limit [Å] | 1.750 | 1.750 |
| Rmerge | 0.125 | 1.489 |
| Rmeas | 0.135 | |
| Rpim | 0.050 | |
| Total number of observations | 1422149 | |
| Number of reflections | 194971 | 9703 |
| <I/σ(I)> | 5.2 | 1.312 |
| Completeness [%] | 100.0 | 100 |
| Redundancy | 7.3 | 7.3 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 8 | 298 | 50 mM sodium chloride, 100 mM imidazole, 0.4 M Monosodium phosphate/1.6 M Dipotassium phosphate, 2% PEG 400 |
